tetraconazole_CONF268_water

Title:	tetraconazole_CONF268_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/205958
Program:	Orca 4.2.1 - RELEASE
Author:	Pla Terrada, Paula
Formula:	C13H11Cl2F4N3O
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

34
tetraconazole_CONF268_water
Cl	-1.325715	0.102669	-2.354690
Cl	-2.985380	3.358634	1.538993
F	3.641872	0.334696	1.202209
F	4.312472	-0.877217	-0.450642
F	5.037918	1.716383	-0.657500
F	2.953702	2.355113	-0.530233
O	2.167735	-0.252250	-0.372255
N	-1.856588	-2.846916	0.183575
N	-2.788517	-2.532818	1.086333
N	-3.738168	-2.989140	-0.894708
C	0.173575	-1.496561	-0.135846
C	-0.444428	-2.757115	0.476568
C	1.632004	-1.410433	0.278350
C	-0.604653	-0.263651	0.247783
C	-1.313690	0.506459	-0.667701
C	-0.668397	0.127116	1.582923
C	3.429535	0.098886	-0.116571
C	-2.046057	1.622346	-0.286539
C	-1.389357	1.230851	1.998612
C	-2.435440	-3.101415	-0.989429
C	-2.074199	1.972896	1.050146
C	3.764600	1.349905	-0.926784
C	-3.893219	-2.638139	0.394960
H	0.155961	-1.619958	-1.219656
H	0.053413	-3.643154	0.083778
H	-0.337499	-2.775544	1.559771
H	1.732262	-1.328238	1.362809
H	2.159476	-2.309712	-0.047027
H	-0.142519	-0.450377	2.333198
H	-2.584169	2.202666	-1.022775
H	-1.417229	1.502573	3.044299
H	-1.880379	-3.380949	-1.870729
H	3.650587	1.186536	-1.998419
H	-4.857152	-2.457550	0.844014

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C15	1.734682
Cl2	C21	1.729015
F3	C17	1.356420
F4	C17	1.357924
F5	C22	1.352094
F6	C22	1.351019
O7	C13	1.432370
O7	C17	1.334470
N8	C12	1.445028
N8	N9	1.334961
N8	C20	1.332583
N9	C23	1.307462
N10	C23	1.345543
N10	C20	1.310984
C11	C12	1.531658
C11	C13	1.518549
C11	C14	1.507606
C11	H24	1.090954
C12	H25	1.089585
C12	H26	1.088624
C13	H27	1.092181
C13	H28	1.092154
C14	C16	1.392609
C14	C15	1.390652
C15	C18	1.388110
C16	C19	1.382321
C16	H29	1.083032
C17	C22	1.527666
C18	C21	1.382174
C18	H30	1.080916
C19	C21	1.385362
C19	H31	1.080773
C20	H32	1.078388
C22	H33	1.089995
C23	H34	1.078624

Solvation input


CPCM Dielectric	-0.03735264Eh
Parameters:
Epsilon	78.3550
Refrac	1.0000
Epsilon function type	CPCM
Radii (Å):
Cl	2.3800
F	1.7300
O	1.5200
N	1.8900
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2061.43234302	Eh
Nuclear Repulsion	2361.06783371	Eh
Electronic Energy	-4422.50017673	Eh
One Electron Energy	-7534.18787606	Eh
Two Electron Energy	3111.68769933	Eh
Potential Energy	-4117.32137475	Eh
Kinetic Energy	2055.88903173	Eh
Virial Ratio	2.00269631
Dispersion correction	-0.019084542	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-12.18443	13.52309	1.33866
y	-20.21119	18.55049	-1.66071
z	4.37399	-4.51825	-0.14426
μ [Debye]			5.43420

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2061.43234302	Eh
Final Single Point Energy	-2061.45142756
CPCM Dielectric	-0.03735264	Eh
Nuclear Repulsion	2361.06783371	Eh
Dispersion correction	-0.019084542	Eh

Report data

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